3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol

C23H15BrF3NO — CID 135368179

IUPAC3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol
SMILESOc1cccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C23H15BrF3NO/c24-17-10-8-15(9-11-17)20-12-13-21(16-4-3-5-18(29)14-16)28(20)22-7-2-1-6-19(22)23(25,26)27/h1-14,29H
InChIKeyBAQIVWFIOWUODY-UHFFFAOYSA-N
MW458.28 g/mol
LogP7.30
Rot. Bonds3

About 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol

3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol (PubChem CID 135368179) has the molecular formula C23H15BrF3NO and a molecular weight of 458.28 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol
PubChem CID135368179
Molecular FormulaC23H15BrF3NO
Molecular Weight458.28 g/mol
Exact Mass457.03
IUPAC Name3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol
SMILESOc1cccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C23H15BrF3NO/c24-17-10-8-15(9-11-17)20-12-13-21(16-4-3-5-18(29)14-16)28(20)22-7-2-1-6-19(22)23(25,26)27/h1-14,29H
InChIKeyBAQIVWFIOWUODY-UHFFFAOYSA-N
XLogP7.30
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.28
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol?
The IUPAC name of 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol (CID 135368179) is 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol is Oc1cccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol?
The InChIKey is BAQIVWFIOWUODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3NO/c24-17-10-8-15(9-11-17)20-12-13-21(16-4-3-5-18(29)14-16)28(20)22-7-2-1-6-19(22)23(25,26)27/h1-14,29H.
What are the key properties of 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol?
3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol has a molecular weight of 458.28 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol is sourced from PubChem (CID 135368179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).